WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH2BrCl
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-3071.20447298 Hartree
Dipole Moment	1.7009 Debye
Server	batch (294260)
CPU time	3.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.386741
2	Cl	-0.013100
3	Br	-0.075292
4	H	0.237567
5	H	0.237567

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.91688 Hartree
2	-	2	-101.55874 Hartree
3	-	2	-61.87970 Hartree
4	-	2	-56.40063 Hartree
5	-	2	-56.39670 Hartree
6	-	2	-56.39654 Hartree
7	-	2	-10.30795 Hartree
8	-	2	-9.47549 Hartree
9	-	2	-8.59181 Hartree
10	-	2	-7.23984 Hartree
11	-	2	-7.22953 Hartree
12	-	2	-7.22906 Hartree
13	-	2	-6.54635 Hartree
14	-	2	-6.53283 Hartree
15	-	2	-6.53235 Hartree
16	-	2	-2.66188 Hartree
17	-	2	-2.65821 Hartree
18	-	2	-2.65783 Hartree
19	-	2	-2.64703 Hartree
20	-	2	-2.64702 Hartree
21	-	2	-0.88555 Hartree
22	-	2	-0.78850 Hartree
23	-	2	-0.66491 Hartree
24	-	2	-0.49622 Hartree
25	-	2	-0.45447 Hartree
26	-	2	-0.42663 Hartree
27	-	2	-0.32153 Hartree
28	-	2	-0.32096 Hartree
29	-	2	-0.29145 Hartree
30	-	2	-0.28962 Hartree
31	-	0	-0.03158 Hartree
32	-	0	0.02206 Hartree
33	-	0	0.09300 Hartree
34	-	0	0.11950 Hartree
35	-	0	0.26137 Hartree
36	-	0	0.35861 Hartree
37	-	0	0.38677 Hartree
38	-	0	0.40518 Hartree
39	-	0	0.43115 Hartree
40	-	0	0.43540 Hartree
41	-	0	0.43972 Hartree
42	-	0	0.46667 Hartree
43	-	0	0.48008 Hartree
44	-	0	0.48389 Hartree
45	-	0	0.50929 Hartree
46	-	0	0.51456 Hartree
47	-	0	0.60834 Hartree
48	-	0	0.62245 Hartree
49	-	0	0.67702 Hartree
50	-	0	0.77322 Hartree
51	-	0	0.81662 Hartree
52	-	0	0.85041 Hartree
53	-	0	0.87435 Hartree
54	-	0	0.91971 Hartree
55	-	0	0.93223 Hartree
56	-	0	1.02832 Hartree
57	-	0	1.05946 Hartree
58	-	0	1.30688 Hartree
59	-	0	1.55482 Hartree
60	-	0	1.68910 Hartree
61	-	0	1.72378 Hartree
62	-	0	2.05568 Hartree
63	-	0	2.12323 Hartree
64	-	0	2.19675 Hartree
65	-	0	4.04383 Hartree
66	-	0	4.28262 Hartree
67	-	0	8.59226 Hartree
68	-	0	72.71658 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.53929
2	Cl	-0.02111
3	Br	0.02304
4	H	0.26868
5	H	0.26868

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994182	-10.307917381 Hartree
2	C1 Val(2s)	1.219140204	-0.369598647 Hartree
3	C1 Ryd(3s)	0.000614977	1.095083457 Hartree
4	C1 Ryd(4s)	0.000019217	3.988210217 Hartree
5	C1 Val(2p)	0.936003729	-0.197900593 Hartree
6	C1 Ryd(3p)	0.003966896	0.575756901 Hartree
7	C1 Val(2p)	1.057016191	-0.201428997 Hartree
8	C1 Ryd(3p)	0.002438473	0.583656307 Hartree
9	C1 Val(2p)	1.308790876	-0.167849010 Hartree
10	C1 Ryd(3p)	0.002150933	0.600026161 Hartree
11	C1 Ryd(3d)	0.001851357	1.723054642 Hartree
12	C1 Ryd(3d)	0.001363624	1.757368773 Hartree
13	C1 Ryd(3d)	0.001623289	1.960214266 Hartree
14	C1 Ryd(3d)	0.002594552	1.820668193 Hartree
15	C1 Ryd(3d)	0.001725242	1.891825797 Hartree
16	Cl2 Cor(1s)	1.999999991	-101.480947183 Hartree
17	Cl2 Cor(2s)	1.999996296	-9.552972899 Hartree
18	Cl2 Val(3s)	1.860638047	-0.737053451 Hartree
19	Cl2 Ryd(4s)	0.003412280	0.527200014 Hartree
20	Cl2 Ryd(5s)	0.000002514	4.226012765 Hartree
21	Cl2 Cor(2p)	1.999990974	-7.239840579 Hartree
22	Cl2 Val(3p)	1.216146855	-0.275607244 Hartree
23	Cl2 Ryd(4p)	0.004210177	0.458364861 Hartree
24	Cl2 Cor(2p)	1.999997531	-7.229481540 Hartree
25	Cl2 Val(3p)	1.945063894	-0.323732049 Hartree
26	Cl2 Ryd(4p)	0.001914638	0.474760718 Hartree
27	Cl2 Cor(2p)	1.999998754	-7.229012222 Hartree
28	Cl2 Val(3p)	1.978530376	-0.324357735 Hartree
29	Cl2 Ryd(4p)	0.001930129	0.467773527 Hartree
30	Cl2 Ryd(3d)	0.001561363	0.920677770 Hartree
31	Cl2 Ryd(3d)	0.001411520	0.940125873 Hartree
32	Cl2 Ryd(3d)	0.000040654	0.862608165 Hartree
33	Cl2 Ryd(3d)	0.004699792	1.064622900 Hartree
34	Cl2 Ryd(3d)	0.001560281	0.932005195 Hartree
35	Br3 Cor(2s)	1.999999939	-51.119010211 Hartree
36	Br3 Cor(1s)	2.000000000	-475.140693508 Hartree
37	Br3 Cor(3s)	1.999935183	-27.092343635 Hartree
38	Br3 Val(4s)	1.892333330	-0.732603064 Hartree
39	Br3 Ryd(5s)	0.002853739	0.434310469 Hartree
40	Br3 Ryd(6s)	0.000044626	1.593357721 Hartree
41	Br3 Ryd(7s)	0.000001359	38.361106850 Hartree
42	Br3 Ryd(8s)	0.000000140	42.773601190 Hartree
43	Br3 Cor(2p)	1.999999919	-24.001030398 Hartree
44	Br3 Cor(3p)	1.999993362	-38.931799882 Hartree
45	Br3 Val(4p)	1.790961819	-0.284046777 Hartree
46	Br3 Ryd(5p)	0.001573850	0.538117402 Hartree
47	Br3 Cor(2p)	1.999999772	-24.008092889 Hartree
48	Br3 Cor(3p)	1.999989042	-38.935035035 Hartree
49	Br3 Val(4p)	1.292486988	-0.253603327 Hartree
50	Br3 Ryd(5p)	0.002979322	0.541805063 Hartree
51	Br3 Cor(2p)	1.999999968	-23.998254429 Hartree
52	Br3 Cor(3p)	1.999998574	-38.930542487 Hartree
53	Br3 Val(4p)	1.984762509	-0.293524158 Hartree
54	Br3 Ryd(5p)	0.001097256	0.521974530 Hartree
55	Br3 Cor(3d)	1.999992539	-2.658296306 Hartree
56	Br3 Ryd(4d)	0.002971160	0.735006094 Hartree
57	Br3 Cor(3d)	1.999998689	-2.649180671 Hartree
58	Br3 Ryd(4d)	0.000147069	0.506166678 Hartree
59	Br3 Cor(3d)	1.999998067	-2.655686376 Hartree
60	Br3 Ryd(4d)	0.001240894	0.580449711 Hartree
61	Br3 Cor(3d)	1.999994296	-2.658276946 Hartree
62	Br3 Ryd(4d)	0.002378957	0.677714631 Hartree
63	Br3 Cor(3d)	1.999995855	-2.650545867 Hartree
64	Br3 Ryd(4d)	0.001233493	0.594365688 Hartree
65	H4 Val(1s)	0.729279903	0.082962385 Hartree
66	H4 Ryd(2s)	0.002039333	0.556731265 Hartree
67	H5 Val(1s)	0.729279903	0.082962385 Hartree
68	H5 Ryd(2s)	0.002039333	0.556731265 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994182	-10.307917381 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999991	-101.480947183 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996296	-9.552972899 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999990974	-7.239840579 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999997531	-7.229481540 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999998754	-7.229012222 Hartree
7	CR(1)Br3 s(100.00%)	1.999999939	-51.119010211 Hartree
8	CR(2)Br3 s(100.00%)	2.000000000	-475.140693508 Hartree
9	CR(3)Br3 s(100.00%)	1.999935183	-27.092343635 Hartree
10	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999919	-24.001030398 Hartree
11	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999993362	-38.931799882 Hartree
12	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999772	-24.008092889 Hartree
13	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999989042	-38.935035035 Hartree
14	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999968	-23.998254429 Hartree
15	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999998574	-38.930542487 Hartree
16	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999992539	-2.658296306 Hartree
17	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998689	-2.649180671 Hartree
18	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998067	-2.655686376 Hartree
19	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994296	-2.658276946 Hartree
20	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995855	-2.650545867 Hartree
21	LP(1)Cl2 s(83.38%)p0.20(16.62%)d0.00(0.01%)	1.996267133	-0.697344458 Hartree
22	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.979587890	-0.324524910 Hartree
23	LP(3)Cl2 s(1.77%)p55.44(98.20%)d0.02(0.03%)	1.945306780	-0.331998013 Hartree
24	LP(1)Br3 s(87.25%)p0.15(12.74%)d0.00(0.00%)	1.997261077	-0.698682058 Hartree
25	LP(2)Br3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.985830269	-0.293621219 Hartree
26	LP(3)Br3 s(2.03%)p48.28(97.93%)d0.02(0.04%)	1.958329465	-0.302388412 Hartree
27	BD(1)C1(Cl2) 1s(20.81%)p3.79(78.95%)d0.01(0.23%)	0.939188524	-0.244316467 Hartree
28	BD(1)Cl2(C1) 2s(15.08%)p5.59(84.36%)d0.04(0.56%)	1.094153717	-0.288397036 Hartree
29	BD(1)C1(Br3) 1s(18.84%)p4.30(81.00%)d0.01(0.15%)	1.012307477	-0.264913584 Hartree
30	BD(1)Br3(C1) 3s(10.92%)p8.11(88.59%)d0.05(0.49%)	1.032168219	-0.256197741 Hartree
31	BD(1)C1(H4) 1s(30.18%)p2.31(69.73%)d0.00(0.09%)	1.287507683	-0.203753859 Hartree
32	BD(1)H4(C1) 4s(100.00%)	0.729251308	0.086728955 Hartree
33	BD(1)C1(H5) 1s(30.18%)p2.31(69.73%)d0.00(0.09%)	1.287507683	-0.203753859 Hartree
34	BD(1)H5(C1) 5s(100.00%)	0.729251308	0.086728955 Hartree
35	RY(1)C1 s(2.75%)p30.01(82.63%)d5.31(14.62%)	0.004561616	0.693355949 Hartree
36	RY(2)C1 s(0.53%)p99.99(64.26%)d66.12(35.21%)	0.003320847	0.949829370 Hartree
37	RY(3)C1 s(0.00%)p1.00(76.04%)d0.32(23.96%)	0.002840553	0.857769706 Hartree
38	RY(4)C1 s(0.00%)p1.00(0.79%)d99.99(99.21%)	0.001020359	1.610047888 Hartree
39	RY(5)C1 s(41.35%)p0.41(16.93%)d1.01(41.72%)	0.000644157	1.330184216 Hartree
40	RY(6)C1 s(0.61%)p19.35(11.85%)d99.99(87.53%)	0.000394674	1.785207290 Hartree
41	RY(7)C1 s(29.72%)p0.02(0.69%)d2.34(69.59%)	0.000003666	2.456934410 Hartree
42	RY(8)C1 s(52.30%)p0.42(22.15%)d0.49(25.55%)	0.000001122	1.184698295 Hartree
43	RY(9)C1 s(0.00%)p1.00(23.29%)d3.29(76.71%)	0.000000775	1.842956696 Hartree
44	RY(10)C1 s(72.73%)p0.03(1.95%)d0.35(25.32%)	0.000000424	3.264841418 Hartree
45	RY(1)Cl2 s(5.64%)p10.45(58.94%)d6.28(35.42%)	0.002514971	0.583845678 Hartree
46	RY(2)Cl2 s(0.00%)p1.00(56.69%)d0.76(43.31%)	0.002289574	0.600649316 Hartree
47	RY(3)Cl2 s(30.76%)p1.91(58.62%)d0.35(10.62%)	0.000863528	0.477394885 Hartree
48	RY(4)Cl2 s(13.09%)p2.09(27.34%)d4.55(59.57%)	0.000095131	0.802480630 Hartree
49	RY(5)Cl2 s(0.00%)p1.00(18.81%)d4.32(81.19%)	0.000034923	0.826046218 Hartree
50	RY(6)Cl2 s(15.22%)p0.02(0.31%)d5.55(84.47%)	0.000007382	1.135215534 Hartree
51	RY(7)Cl2 s(84.60%)p0.04(3.03%)d0.15(12.37%)	0.000000069	3.686456755 Hartree
52	RY(8)Cl2 s(0.00%)p1.00(24.52%)d3.08(75.48%)	0.000000291	0.843979205 Hartree
53	RY(9)Cl2 s(39.05%)p1.16(45.47%)d0.40(15.48%)	0.000000352	0.652550924 Hartree
54	RY(10)Cl2 s(11.42%)p0.62(7.12%)d7.14(81.46%)	0.000000779	1.247046580 Hartree
55	RY(1)Br3 s(11.99%)p3.83(45.90%)d3.51(42.12%)	0.001360440	0.554234535 Hartree
56	RY(2)Br3 s(0.00%)p1.00(43.35%)d1.31(56.65%)	0.001295019	0.503392401 Hartree
57	RY(3)Br3 s(14.49%)p5.24(75.92%)d0.66(9.58%)	0.000497810	0.549251294 Hartree
58	RY(4)Br3 s(36.89%)p0.45(16.75%)d1.26(46.36%)	0.000169175	0.682303712 Hartree
59	RY(5)Br3 s(0.00%)p1.00(39.32%)d1.54(60.68%)	0.000121929	0.542723376 Hartree
60	RY(6)Br3 s(6.33%)p0.30(1.90%)d14.50(91.77%)	0.000022770	1.086999574 Hartree
61	RY(7)Br3 s(73.54%)p0.19(14.04%)d0.17(12.42%)	0.000007931	2.213213210 Hartree
62	RY(8)Br3 s(65.98%)p0.14(9.23%)d0.38(24.78%)	0.000000227	13.021002783 Hartree
63	RY(9)Br3 s(99.30%)p0.01(0.55%)d0.00(0.15%)	0.000000084	55.543476966 Hartree
64	RY(10)Br3 s(0.00%)p1.00(17.36%)d4.76(82.64%)	0.000000512	0.562572203 Hartree
65	RY(11)Br3 s(54.16%)p0.62(33.46%)d0.23(12.38%)	0.000000479	5.880201753 Hartree
66	RY(12)Br3 s(37.13%)p0.08(2.98%)d1.61(59.90%)	0.000001106	6.705716323 Hartree
67	RY(1)H4 s(100.00%)	0.002067928	0.552964695 Hartree
68	RY(1)H5 s(100.00%)	0.002067928	0.552964695 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	819	1.999994182	-10.307917381 Hartree
2	CR(1)Cl2	820	1.999999991	-101.480947183 Hartree
3	CR(2)Cl2	821	1.999996296	-9.552972899 Hartree
4	CR(3)Cl2	822	1.999990974	-7.239840579 Hartree
5	CR(4)Cl2	823	1.999997531	-7.229481540 Hartree
6	CR(5)Cl2	824	1.999998754	-7.229012222 Hartree
7	CR(1)Br3	825	1.999999939	-51.119010211 Hartree
8	CR(2)Br3	826	2.000000000	-475.140693508 Hartree
9	CR(3)Br3	827	1.999935183	-27.092343635 Hartree
10	CR(4)Br3	828	1.999999919	-24.001030398 Hartree
11	CR(5)Br3	829	1.999993362	-38.931799882 Hartree
12	CR(6)Br3	830	1.999999772	-24.008092889 Hartree
13	CR(7)Br3	831	1.999989042	-38.935035035 Hartree
14	CR(8)Br3	832	1.999999968	-23.998254429 Hartree
15	CR(9)Br3	833	1.999998574	-38.930542487 Hartree
16	CR(10)Br3	834	1.999992539	-2.658296306 Hartree
17	CR(11)Br3	835	1.999998689	-2.649180671 Hartree
18	CR(12)Br3	836	1.999998067	-2.655686376 Hartree
19	CR(13)Br3	837	1.999994296	-2.658276946 Hartree
20	CR(14)Br3	838	1.999995855	-2.650545867 Hartree
21	LP(1)Cl2	839	1.996267133	-0.697344458 Hartree
22	LP(2)Cl2	840	1.979587890	-0.324524910 Hartree
23	LP(3)Cl2	841	1.945306780	-0.331998013 Hartree
24	LP(1)Br3	842	1.997261077	-0.698682058 Hartree
25	LP(2)Br3	843	1.985830269	-0.293621219 Hartree
26	LP(3)Br3	844	1.958329465	-0.302388412 Hartree
27	BD(1)C1-Cl2	845, 846	1.995763148	-0.620000777 Hartree
28	BD(1)C1-Br3	847, 848	1.994901061	-0.548994757 Hartree
29	BD(1)C1-H4	849, 850	1.996557988	-0.559307134 Hartree
30	BD(1)C1-H5	851, 852	1.996557988	-0.559307134 Hartree
31	BD*(1)C1-Cl2		0.037579093	0.087287273 Hartree
32	BD*(1)C1-Br3		0.049574635	0.027883431 Hartree
33	BD*(1)C1-H4		0.020201003	0.442282230 Hartree
34	BD*(1)C1-H5		0.020201003	0.442282230 Hartree
35	RY(1)C1	853	0.004561616	0.693355949 Hartree
36	RY(2)C1	854	0.003320847	0.949829370 Hartree
37	RY(3)C1	855	0.002840553	0.857769706 Hartree
38	RY(4)C1	856	0.001020359	1.610047888 Hartree
39	RY(5)C1	857	0.000644157	1.330184216 Hartree
40	RY(6)C1	858	0.000394674	1.785207290 Hartree
41	RY(7)C1	859	0.000003666	2.456934410 Hartree
42	RY(8)C1	860	0.000001122	1.184698295 Hartree
43	RY(9)C1	861	0.000000775	1.842956696 Hartree
44	RY(10)C1	862	0.000000424	3.264841418 Hartree
45	RY(1)Cl2	863	0.002514971	0.583845678 Hartree
46	RY(2)Cl2	864	0.002289574	0.600649316 Hartree
47	RY(3)Cl2	865	0.000863528	0.477394885 Hartree
48	RY(4)Cl2	866	0.000095131	0.802480630 Hartree
49	RY(5)Cl2	867	0.000034923	0.826046218 Hartree
50	RY(6)Cl2	868	0.000007382	1.135215534 Hartree
51	RY(7)Cl2	869	0.000000069	3.686456755 Hartree
52	RY(8)Cl2	870	0.000000291	0.843979205 Hartree
53	RY(9)Cl2	871	0.000000352	0.652550924 Hartree
54	RY(10)Cl2	872	0.000000779	1.247046580 Hartree
55	RY(1)Br3	873	0.001360440	0.554234535 Hartree
56	RY(2)Br3	874	0.001295019	0.503392401 Hartree
57	RY(3)Br3	875	0.000497810	0.549251294 Hartree
58	RY(4)Br3	876	0.000169175	0.682303712 Hartree
59	RY(5)Br3	877	0.000121929	0.542723376 Hartree
60	RY(6)Br3	878	0.000022770	1.086999574 Hartree
61	RY(7)Br3	879	0.000007931	2.213213210 Hartree
62	RY(8)Br3	880	0.000000227	13.021002783 Hartree
63	RY(9)Br3	881	0.000000084	55.543476966 Hartree
64	RY(10)Br3	882	0.000000512	0.562572203 Hartree
65	RY(11)Br3	883	0.000000479	5.880201753 Hartree
66	RY(12)Br3	884	0.000001106	6.705716323 Hartree
67	RY(1)H4	885	0.002067928	0.552964695 Hartree
68	RY(1)H5	886	0.002067928	0.552964695 Hartree

Quote